PubChemLite - Chembl55251 (C24H21F5N6O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=NN1C2=CC=CC(=C2)C(F)(F)F)C(=O)N[C@H](C)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C24H21F5N6O2/c1-14-19(10-31-35(14)18-5-3-4-16(8-18)24(27,28)29)22(36)33-15(2)23(37,11-34-13-30-12-32-34)20-7-6-17(25)9-21(20)26/h3-10,12-13,15,37H,11H2,1-2H3,(H,33,36)/t15-,23-/m1/s1

InChIKey

ARNXRQRZYVYMMA-IQMFZBJNSA-N

Compound name

N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	521.17188	215.3
[M+Na]+	543.15382	223.6
[M-H]-	519.15732	216.9
[M+NH4]+	538.19842	217.0
[M+K]+	559.12776	215.9
[M+H-H2O]+	503.16186	200.4
[M+HCOO]-	565.16280	224.6
[M+CH3COO]-	579.17845	242.4
[M+Na-2H]-	541.13927	212.9
[M]+	520.16405	212.5
[M]-	520.16515	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.17188

215.3

[M+Na]+

543.15382

223.6

[M-H]-

519.15732

216.9

[M+NH4]+

538.19842

217.0

[M+K]+

559.12776

215.9

[M+H-H2O]+

503.16186

200.4

[M+HCOO]-

565.16280

224.6

[M+CH3COO]-

579.17845

242.4

[M+Na-2H]-

541.13927

212.9

[M]+

520.16405

212.5

[M]-

520.16515

212.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl55251

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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